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15 articles for “molecular modeling”
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Machine Learning for Finding Materials for Membranes
Abstract: Traditionally, finding and improving membrane materials has depended on trial-and-error experiments, which can take a long time, cost a lot of money, and only cover a small area. Recent improvements in machine learning (ML) have the potential to change the way membrane materials are designed by making it possible to make predictions about performance, selectivity, and stability based on data. ML algorithms can find hidden links between the structure, composition, …
Published in International Journal of Membranes · Vol. 3, Issue 1, 2026 · pp. 1–7 Read article
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A Review on Anesthetic Drug Discovery with Computer Aided Drug Design
Abstract: In contemporary medicine, anaesthesia is essential for enabling surgical procedures, pain control, and patient comfort. Finding and creating safe and efficient anaesthetics is crucial to enhancing patient outcomes and developing the medical field. In this review, we provide a comprehensive overview of anesthetic drug discovery with a focus on the integration of computer-aided drug design (CADD) methodologies. Beginning with an exploration of anesthesia mechanisms and targets, we delve into the …
Published in International Journal of Antibiotics Read article
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Advancements in Drug Design Technology and Its Impact on COVID-19 Treatment
Abstract: The deadly coronavirus disease 19 (COVID-19) pandemic has recently spread, raising concerns about global health. The search for novel therapeutic compounds is made more necessary by the persistent problem of the absence of licensed medications or vaccinations. By saving money and time, computer-aided drug design has sped up the process of finding and developing new drugs. The structured-based and ligand-based drug discovery subcategories of computer-aided drug design (CADD) are the …
Published in International Journal of Virus Studies · Vol. 1, Issue 1, 2024 · pp. 1–15 Read article
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A Review on the Interconnection Between Drug Design and Controlled Drug Delivery Systems
Abstract: Drug discovery and delivery are two branches of science that have historically developed as independent areas of discovery – one focused on optimizing the properties of molecules for biological activity, and the other on controlling the rate, site, and duration for drug release. However, in contemporary pharmacy, these two areas have merged into a single integrated approach – where drug discovery and delivery strategies co-influence each other at each point …
Published in Emerging Trends in Personalized Medicines · Vol. 3, Issue 1, 2026 · pp. 47–52 Read article
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A Review of Drug Design Techniques Assisted by Computers to Combat Diabetes
Abstract: Diabetes mellitus is a global health concern characterized by chronic hyperglycemia and associated complications. The creation of innovative medicines with enhanced efficacy and safety profiles continues to be a top focus, notwithstanding improvements in treatment. A useful method in drug development, computer-aided drug design (CADD) makes it easier to identify possible therapeutic candidates and optimise lead molecules. An extensive synopsis of CADD tactics used in the fight against diabetes is …
Published in Emerging Trends in Personalized Medicines · Vol. 2, Issue 1, 2025 · pp. 1–10 Read article
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Emerging Digital Trends in Virology Software: Optimizing Viral Discovery, Surveillance,and Patient Management.
Abstract: Virology and antiviral therapeutics are being reshaped by rapid advances in computational tools, automation platforms, and virus-focused digital health applications. Software systems now span the entire virology value chain, from in silico viral target identification and antigen design, to AI-supported clinical trial management for vaccines and antivirals, to post-marketing pharmacovigilance and patient-facing mobile tools. This review examines current and emerging software trends relevant to virus studies, emphasizing applications in viral …
Published in International Journal of Virus Studies · Vol. 3, Issue 1, 2026 · pp. 29–38 Read article
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An Extensive Analysis of Computer-Aided Drug Design for Novel Psychotropic and Neurological Substances
Abstract: A comprehensive review of the use of computer-aided drug design (CADD) in the creation of innovative neurologic and neuropsychiatric medications is given in this article. It discusses the challenges in traditional drug discovery approaches and highlights the role of computational methods in accelerating the identification and optimization of drug candidates targeting psychiatric and neurological disorders. The method of finding new drugs has been completely transformed by Computer-Aided Drug Design (CADD), …
Published in International Journal of Brain Sciences · Vol. 1, Issue 2, 2024 · pp. 19–27 Read article
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A study on Bridging Chemical Transformation and Climate Feedbacks in the Earth System
Abstract: The atmosphere operates as a vast and complex chemical reactor, where minute-scale transformations exert profound influence on planetary-scale climate stability. This research investigates the multi-scale coupling between reactive tropospheric chemistry and large-scale climate feedbacks, challenging traditional modeling approaches that often divorce chemical kinetics from dynamic processes. By integrating high-resolution chemical transport models (CTMs) with comprehensive Earth System Models (ESMs), we map the flow of energy and matter from the molecular …
Published in International Journal of Climate Conditions · Vol. 2, Issue 2, 2025 · pp. 1–8 Read article
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Crystal Engineering Strategies for Tailoring Mechanical Properties of Structural Materials
Abstract: Crystal engineering has emerged as a promising approach for designing materials with tailored mechanical properties, enabling advancements in various fields such as aerospace, automotive, and construction. This review examines the diverse strategies employed in crystal engineering to manipulate the mechanical behavior of structural materials. One key strategy involves controlling the crystal structure at the atomic level through techniques such as alloying, doping, and phase transformations. Alloying introduces foreign atoms into …
Published in International Journal of Crystalline Materials · Vol. 1, Issue 1, 2024 · pp. 01–06 Read article
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Integrating Biotechnology, Physiology, and Agroecological Practices for Sustainable Crop Production and Protection
Abstract: Global agriculture is currently confronting a wide range of complex challenges, including a rapidly growing population, climate change, increasing pest and disease pressures, soil degradation, water scarcity, and the urgent need for sustainable intensification of crop production. Addressing these issues requires integrated strategies that combine crop improvement (through modern breeding and biotechnology), precision agronomic practices related to soil, irrigation, and nutrition, as well as advancements in plant physiology, molecular biology, …
Published in International Journal of Trends in Horticulture · Vol. 2, Issue 2, 2025 · pp. 1–6 Read article
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InSilico Analysis and Homology Modeling of Tetrahydroprotoberberine Oxide involved in the Berberine Biosynthesis
Abstract: Objective: Berberine, a bioactive compound found in various plant species, exhibits diverse pharmacological properties with potential applications in pharmaceutical research. The biosynthesis of berberine involves several enzymatic steps, with (S)-tetrahydroprotoberberine oxidase playing a pivotal role. This study aimed to elucidate the structural and functional characteristics of (S)-tetrahydroprotoberberine oxidase to better understand its role in berberine biosynthesis and its potential biotechnological applications. Methods: Using bioinformatics tools and computational methods, the physicochemical …
Published in Emerging Trends in Metabolites · Vol. 1, Issue 1, 2024 · pp. 7–26 Read article
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Clinical Medicine Done with Clinical Accuracy
Abstract: The advancement of clinical medicine has progressively underscored the significance of accuracy in diagnosis and therapy. This article examines the concept of "Clinical Medicine Administered with Clinical Precision," emphasising how innovations in diagnostics, data analytics, and personalised treatments are transforming the healthcare environment. Clinicians can provide therapy that is not only successful but also personalised to each patient's requirements by combining evidence-based practices with patient-specific factors including genetic profiles, comorbidities, …
Published in Emerging Trends in Personalized Medicines · Vol. 3, Issue 1, 2026 · pp. 6–19 Read article
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Drug Induced Immune Mediated Nephritis: Molecular Mechanism , Pathways and Clinical Implications
Abstract: Drug-induced immune-mediated nephritis (DI-IMN) has become a more widely known cause of acute kidney injury (AKI), with the potential for development to chronic kidney disease if not detected and treated promptly. T-cell hypersensitivity to pharmaceuticals, such as antibiotics, proton pump inhibitors, nonsteroidal anti-inflammatory drugs, and immunological drugs, are the major causes for it. Beyond clinical burden, DI-IMN reflectsintricate molecular interactions that sustain interstitial inflammation and tubular injury. These interactions include …
Published in International Journal of Toxins and Toxics · Vol. 3, Issue 1, 2026 · pp. 13–29 Read article
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Revolutionizing Artificial Organs: Next-Generation Membrane Technologies for Precision Medicine and Global Health
Abstract: Membrane technology has emerged as a cornerstone in the advancement of artificial organ systems, offering critical functionalities in selective molecular filtration, tissue scaffolding, and controlled therapeutic delivery. Recent innovations have propelled the field beyond traditional polymeric membranes to include nanostructured, biomimetic, and stimuli-responsive materials, significantly enhancing biocompatibility, selectivity, and durability. The integration of smart technologies, such as AI-driven membrane design, bioelectronic sensors, and personalized fabrication via 3D printing, is ushering …
Published in International Journal of Membranes · Vol. 2, Issue 2, 2025 · pp. 29–39 Read article
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Muscle vs. Heart: A Comprehensive Review of Anabolic Steroid-Induced Cardiovascular Risks
Abstract: Anabolic-androgenic steroids (AAS) are widely used by athletes and bodybuilders to enhance muscle mass and performance. However, their misuse is associated with serious and often underrecognized cardiovascular risks. Despite their popularity, particularly among young adults, the long-term consequences of AAS abuse on cardiovascular health remain insufficiently explored in the literature. This review aims to: 1. Analyze the cardiovascular implications of AAS use. 2. Elucidate the molecular and physiological mechanisms contributing …
Published in International Journal of Toxins and Toxics · Vol. 3, Issue 2, 2026 Read article